N-[3-(diaminomethylideneamino)-4-methylphenyl]-3-(trifluoromethylsulfanyl)benzamide

C16H15F3N4OS — CID 11523522

IUPACN-[3-(diaminomethylideneamino)-4-methylphenyl]-3-(trifluoromethylsulfanyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(SC(F)(F)F)c2)cc1N=C(N)N
InChIInChI=1S/C16H15F3N4OS/c1-9-5-6-11(8-13(9)23-15(20)21)22-14(24)10-3-2-4-12(7-10)25-16(17,18)19/h2-8H,1H3,(H,22,24)(H4,20,21,23)
InChIKeyUXBAAGMRURXBKM-UHFFFAOYSA-N
MW368.38 g/mol
LogP3.76
Rot. Bonds4

About N-[3-(diaminomethylideneamino)-4-methylphenyl]-3-(trifluoromethylsulfanyl)benzamide

N-[3-(diaminomethylideneamino)-4-methylphenyl]-3-(trifluoromethylsulfanyl)benzamide (PubChem CID 11523522) has the molecular formula C16H15F3N4OS and a molecular weight of 368.38 g/mol. Its IUPAC name is N-[3-(diaminomethylideneamino)-4-methylphenyl]-3-(trifluoromethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[3-(diaminomethylideneamino)-4-methylphenyl]-3-(trifluoromethylsulfanyl)benzamide
PubChem CID11523522
Molecular FormulaC16H15F3N4OS
Molecular Weight368.38 g/mol
Exact Mass368.09
IUPAC NameN-[3-(diaminomethylideneamino)-4-methylphenyl]-3-(trifluoromethylsulfanyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(SC(F)(F)F)c2)cc1N=C(N)N
InChIInChI=1S/C16H15F3N4OS/c1-9-5-6-11(8-13(9)23-15(20)21)22-14(24)10-3-2-4-12(7-10)25-16(17,18)19/h2-8H,1H3,(H,22,24)(H4,20,21,23)
InChIKeyUXBAAGMRURXBKM-UHFFFAOYSA-N
XLogP3.76
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[3-(diaminomethylideneamino)-4-methylphenyl]-3-(trifluoromethylsulfanyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(diaminomethylideneamino)-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide
CID 11553181
3-(carbamoylamino)-N-(3-fluoro-4-methylphenyl)benzamide
CID 9210618
3-fluoro-N-(3-hydroxy-4-methylphenyl)benzamide
CID 837703
1-[3-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 21325272
2-cyano-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide
CID 168524340
1-(3-ethylphenyl)-2-[3-(trifluoromethylsulfanyl)phenyl]guanidine
CID 54391573
N-(3-amino-4-methylphenyl)-3-(trifluoromethylsulfinyl)benzamide
CID 11501041
ethyl 4-[[3-(trifluoromethylsulfanyl)phenyl]carbamoylamino]butanoate
CID 3799100
3-(carbamoylamino)-N-(3-methylsulfanylphenyl)benzamide
CID 9068240
3-[(4-fluoro-3-methylphenyl)carbamoyl]benzoic acid
CID 62812413
3-N-tert-butyl-1-N-(3,4-dimethylphenyl)benzene-1,3-dicarboxamide
CID 109055998
ethyl (E)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-(trifluoromethyl)phenyl]prop-2-enoate
CID 70111817

Frequently Asked Questions

What is the IUPAC name of N-[3-(diaminomethylideneamino)-4-methylphenyl]-3-(trifluoromethylsulfanyl)benzamide?
The IUPAC name of N-[3-(diaminomethylideneamino)-4-methylphenyl]-3-(trifluoromethylsulfanyl)benzamide (CID 11523522) is N-[3-(diaminomethylideneamino)-4-methylphenyl]-3-(trifluoromethylsulfanyl)benzamide.
What is the SMILES notation for N-[3-(diaminomethylideneamino)-4-methylphenyl]-3-(trifluoromethylsulfanyl)benzamide?
The canonical SMILES for N-[3-(diaminomethylideneamino)-4-methylphenyl]-3-(trifluoromethylsulfanyl)benzamide is Cc1ccc(NC(=O)c2cccc(SC(F)(F)F)c2)cc1N=C(N)N.
What is the InChIKey of N-[3-(diaminomethylideneamino)-4-methylphenyl]-3-(trifluoromethylsulfanyl)benzamide?
The InChIKey is UXBAAGMRURXBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4OS/c1-9-5-6-11(8-13(9)23-15(20)21)22-14(24)10-3-2-4-12(7-10)25-16(17,18)19/h2-8H,1H3,(H,22,24)(H4,20,21,23).
What are the key properties of N-[3-(diaminomethylideneamino)-4-methylphenyl]-3-(trifluoromethylsulfanyl)benzamide?
N-[3-(diaminomethylideneamino)-4-methylphenyl]-3-(trifluoromethylsulfanyl)benzamide has a molecular weight of 368.38 g/mol, XLogP of 3.76, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diaminomethylideneamino)-4-methylphenyl]-3-(trifluoromethylsulfanyl)benzamide is sourced from PubChem (CID 11523522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).